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Γ-Benzyl L-Glutamate N-Carboxyanhydride
CAS: 3190-71-4 | C13H13NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3190-71-4
Molecular Formula:
C13H13NO5
Molecular Mass:
263.25 g/mol
Names and Synonyms:
Γ-Benzyl L-Glutamate N-Carboxyanhydride
4-Oxazolidinepropanoic acid, 2,5-dioxo-, phenylmethyl ester, (4S)-
4-Oxazolidinepropionic acid, 2,5-dioxo-, benzyl ester, L-
4-Oxazolidinepropanoic acid, 2,5-dioxo-, phenylmethyl ester, (S)-
γ-Benzyl L-glutamate N-carboxyanhydride
γ-Benzyl glutamate N-carboxyanhydride
5-Benzyl L-glutamate N-carboxyanhydride
γ-Benzyl L-N-carboxyglutamic anhydride
N-Carboxy-γ-benzyl-L-glutamate anhydride
γ-Benzyl N-carboxy-L-glutamic anhydride
γ-Benzyl-L-glutamic acid carboxyanhydride
(+)-(S)-Glutamic acid γ-benzyl ester N-carboxyanhydride
γ-Benzyl L-glutamate-N-carboxylic anhydride
γ-Benzyl glutamate NCA
L-Glutamic acid-γ-benzyl ester N-carboxyanhydride
L-γ-Benzylglutamic acid carboxyanhydride
γ-Benzyl-N-carboxy-L-glutamate anhydride
γ-Benzyl-L-glutamic acid N-carboxyanhydride
L-Glutamic acid carboxyanhydride γ-benzyl ester
N-Carboxyanhydride γ-benzyl L-glutamate
Benzyl glutamate N-carboxyanhydride
Identifiers:
SMILES:
O=C(CCC1N=C(O)OC1=O)OCc1ccccc1
InChI:
InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17)
Key Properties
Melting Point
96.5-97.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.07937251600003 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1)CCC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=UGCBVSDSTGUPBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5-97.5 °C | CAS Common Chemistry |
| Name | γ-Benzyl L-glutamate N-carboxyanhydride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| LogP | 1.3494 | RDKit |
| Molar Refractivity | 65.41580000000003 | RDKit |
